1.0 2010-04-08 22:14:37 UTC 2019-11-26 03:17:54 UTC FDB019832 beta-D-Glucosyloxydestruxin B Constituent of the leaves of Brassica napus (rape) infected with Alternaria brassicae [CCD]. beta-D-Glucosyloxydestruxin B is found in brassicas. b-D-Glucosyloxydestruxin B C36H61N5O13 771.8952 771.426587063 (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone 333353-69-8 [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC InChI=1S/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,35-/m0/s1 XPPQPHQJYKEZRT-LIXFPAATSA-N belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety. Cyclic glycodepsipeptides Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Aliphatic heteropolycyclic compounds Acetals Alpha amino acids and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acid esters Hexoses Hydrocarbon derivatives Lactams Lactones Macrolactams Macrolide lactams Macrolides and analogues Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrrolidines Secondary alcohols Secondary carboxylic acid amides Tertiary carboxylic acid amides Acetal Alcohol Aliphatic heteropolycyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cyclic glycodepsipeptide Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lactam Lactone Macrolactam Macrolide Macrolide lactam Monocarboxylic acid or derivatives Monosaccharide O-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Pyrrolidine Secondary alcohol Secondary carboxylic acid amide Tertiary carboxylic acid amide logp 0.74 ALOGPS logs -3.74 ALOGPS solubility 1.40e-01 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic 2.83 ChemAxon pka_strongest_basic 5.41 ChemAxon iupac (3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone ChemAxon average_mass 771.8952 ChemAxon mono_mass 771.426587063 ChemAxon smiles [H][C@]1(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC ChemAxon formula C36H61N5O13 ChemAxon inchi InChI=1S/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,35-/m0/s1 ChemAxon inchikey XPPQPHQJYKEZRT-LIXFPAATSA-N ChemAxon polar_surface_area 251.79 ChemAxon refractivity 191.04 ChemAxon polarizability 79.45 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 14 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB40136 #<Reference:0x000055ce32dd3168> Brassicas Unknown generic 3705